| /dports/biology/molden/molden5.8/ |
| H A D | datin.f | 2 & ncols,ncolb,focc,focb,eiga,eigb) argument
21 dimension focc(*),focb(*),eiga(*),eigb(*)
80 subroutine occupd(istat,focc,focb) argument
94 dimension focc(*),focb(*)
112 call occin(i,focb,norbs)
119 subroutine homod(ipsi,focc,focb,eiga,eigb) argument
123 dimension focc(*),focb(*),eiga(*),eigb(*)
134 if (focb(ii).eq.0.0d0.and.ipsb.eq.0) ipsb = ii - 1
150 subroutine lumod(ipsi,focc,focb,eiga,eigb) argument
154 dimension focc(*),focb(*),eiga(*),eigb(*)
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| H A D | dmat.f | 2 subroutine dmat(p,vectrs,vectrb,focc,focb) argument
11 dimension p(*),vectrs(*),vectrb(*),focc(*),focb(*)
23 sum = sum + focb(k)*vectrb((k-1)*mxorb+i)
26 sum = sum - focb(k)*vectrb((k-1)*mxorb+i)
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| H A D | grdcal.f | 4 & vectrs,vectrb,focc,focb) argument
34 dimension vectrs(*),vectrb(*),focc(*),focb(*)
498 subroutine denfsd(sum,psi,vectrs,vectrb,focc,focb) argument
519 if (focb(k).gt.0.0d0) then
526 sum = sum + focb(k)*summ*summ
528 sum = sum - focb(k)*summ*summ
538 & vectrs,vectrb,focc,focb,gradf,dn) argument
544 dimension vectrs(*),vectrb(*),focc(*),focb(*)
599 if (focb(i).gt.0.0) then
601 if (focb(j).gt.0.0) then
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| H A D | denmak.f | 2 & vectrs,vectrb,focc,focb,p,paa,averag,q)
31 dimension vectrs(*),vectrb(*),focc(*),focb(*),p(*),paa(*),
93 write(iun3,'(i3,a,f9.4)')i,' ',focb(i)
123 if (focb(k).gt.0.0d0) then
124 sum = sum + focb(k)*vectrb((k-1)*mxorb+i)
128 if (focb(k).gt.0.0d0) then
129 sum = sum - focb(k)*vectrb((k-1)*mxorb+i)
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| H A D | densmat.f | 2 & vectrs,vectrb,focc,focb,p,nocc) argument
15 dimension vectrs(*),vectrb(*),focc(*),focb(*),p(*)
102 call dmat(p,vectrs,vectrb,focc,focb)
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| H A D | rdmolf.f | 2 & vectrs,vectrb,focc,focb,eiga,eigb, argument
50 dimension vectrs(*),vectrb(*),focc(*),focb(*),eiga(*),eigb(*)
417 focb(i) = 0.0d0
476 if (ncolb.le.mxorb) focb(ncolb) = rtype
484 if (ncolb.le.mxorb) focb(ncolb) = dble(itype)
718 & vectrs,vectrb,focc,focb,eiga,eigb, argument
772 dimension vectrs(*),vectrb(*),focc(*),focb(*),eiga(*),eigb(*)
844 write(iun3,'(a,f10.6)') ' Occup= ',focb(i)
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| H A D | rdgam.f | 2 & vectrs,vectrb,focc,focb,eiga,eigb, argument
20 dimension vectrs(*),vectrb(*),focc(*),focb(*),eiga(*),eigb(*)
95 focb(i) = 0.0d0
225 call rdocc(2,norbs,focb,eigb,nocb,istat)
254 call rdocc(2,norbs,focb,eigb,nocb,istat)
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| H A D | rdqchm.f | 2 & focc,focb,nocc,nocb,ncols,ncolb) argument
24 dimension focc(*),focb(*)
109 focb(i) = 0.0d0
112 focb(i) = 1.0d0
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| H A D | rdgamu.f | 2 & istats,vectrs,vectrb,focc,focb,eiga,eigb,
15 dimension vectrs(*),vectrb(*),focc(*),focb(*),eiga(*),eigb(*)
91 focb(mel) = one
105 focb(i) = 0.0d0
233 call rdpopu(focb,natoms,istats)
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| H A D | rdmaux.f | 2 & vectrs,vectrb,focc,focb,eiga,eigb, argument
37 dimension vectrs(*),vectrb(*),focc(*),focb(*),eiga(*),eigb(*),
593 focb(i) = 0.0d0
618 focb(itel) = rtype
624 focb(itel) = dble(itype)
645 if (focb(i).gt.0.0d0) nocb = nocb + 1
653 call averab(averag,p,focb)
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| H A D | dummys.f | 646 call denmdd(ido,vectrs,vectrb,focc,focb,p,paa,averag,qd)
658 call densmad(ido,vectrs,vectrb,focc,focb,p,nocc)
745 & vectrs,vectrb,focc,focb)
853 & vectrs,vectrb,focc,focb,eiga,eigb,
869 & vectrs,vectrb,focc,focb,eiga,eigb,
906 & vectrs,vectrb,focc,focb,eiga,eigb,
998 call homod(ipsi,focc,focb,eiga,eigb)
1011 call lumod(ipsi,focc,focb,eiga,eigb)
1022 call occupd(istat,focc,focb)
1122 & focc,focb,nocc,nocb,ncols,ncolb)
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| H A D | rdorca.f | 2 & ianz,iatoms,focc,focb,nocc,nocb,ncols,ncolb) argument
24 dimension focc(*),focb(*),ianz(*)
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| H A D | rdcpmd.f | 8 & istats,vectrs,vectrb,focc,focb,eiga,eigb, argument
21 dimension vectrs(*),vectrb(*),focc(*),focb(*),eiga(*),eigb(*)
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| H A D | rdnwch.f | 2 & ianz,iatoms,focc,focb,nocc,nocb,ncols,ncolb,coo) argument
28 dimension focc(*),focb(*),ianz(*)
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| H A D | gaussian.f | 1390 subroutine exxtod(npr,norbs,vectrs,vectrb,focc,focb, argument
1428 dimension vectrs(*),vectrb(*),focc(*),focb(*),eiga(*),eigb(*)
1532 if (abs(focb(i)).gt.1.d-9) nmo = nmo + 1
1560 if (abs(focb(i)).gt.1.d-9) then
1563 & (i+norbs), focb(i), eigb(i)
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| H A D | rdgaus.f | 2 & focc,focb,nocc,nocb,ncols,ncolb,coo,ianz) argument
31 dimension focc(*),focb(*),v1(3)
236 focb(i) = 0.0d0
239 focb(i) = 1.0d0
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| H A D | espot.f | 934 subroutine dipold(ntt,nor,dmao,focc,focb,vectrs,vectrb,p) argument
961 dimension focc(*),focb(*),vectrs(*),vectrb(*),nor(*)
1149 call setnor(nocc,norbs,nor,focb)
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| H A D | xwin.c | 2280 double *focb; member
9440 dorbp->focc,dorbp->focb,dorbp->nocc,dorbp->nocb,
9469 dorbp->focc,dorbp->focb,dorbp->nocc,dorbp->nocb,
9498 dorbp->focc,dorbp->focb,dorbp->nocc,dorbp->nocb,
9781 dorbp->focc,dorbp->focb,dorbp->eiga,dorbp->eigb);
9806 dorbp->focc,dorbp->focb,dorbp->eiga,dorbp->eigb);
9831 dorbp->focc,dorbp->focb);
20851 NFLS,NULL,dorbp->eigb,dorbp->focb,NULL,
46009 free(dorb.focb); in FreeAllFirst()
46129 free(dorbp->focb);
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| H A D | molden.f | 102 common /vectrb/ vectrb(maxorb*maxorb),focb(maxorb),nocb,ncolb local
3635 call parptr(10,eigb,focb,ncolb)
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